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BDBM116562

E3L004770
Internal ID: BDB004770
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004770/BDB004770.sdf
Basic Properties
Compound ID
E3L004770
Internal ID
BDB004770
Molecular formula
C24H22N6O2
Molecular weight
426.480000
Exact mass
426.180424
XLogP
3.8575
TPSA
122.8900
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
JMHMGIHHTONCMK-OAHLLOKOSA-N
SMILES
Cc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1
Aliases
BDBM116562 (preferred) 4-[[(1R)-1-[3-[(6-methylpyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116562 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM116562 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116562 Open - 10.7270/Q21G0JZX
PubChem CID46868889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004770/BDB004770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004770/BDB004770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004770/BDB004770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004770/BDB004770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004770/BDB004770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116562 IC50 0.3 nM Very high DOI: 10.7270/Q21G0JZX 1